Predicted GC-MS Spectrum - GC-MS (TMS_3_69) - 70eV, Positive (MMDBc0030036)
Spectrum Details
| MiMe ID: | MMDBc0030036 |
|---|---|
| Compound Name: | ADP-L-Glycero-D-manno-heptose |
| Derivative IUPAC Name: | [({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy})phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=XGZAFRWMFSBRRL-HYCGROHDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_69) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C17H27N5O16P2 |
| Molecular Weight (Monoisotopic Mass): | 619.0928 Da |
| Derivative Type: | TMS_3_69 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References